MMsINC Database Search


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MMsINC code: MMs03498550

Type: Neutral
Formula: C₂₂H₁₇NO₃S

SMILES:

S(=O)(=O)(\C(=C/c1ccc(OCc2ccccc2)cc1)\C#N)c1ccccc1

InChI:

InChI=1/C22H17NO3S/c23-16-22(27(24,25)21-9-5-2-6-10-21)15-18-11-13-20(14-12-18)26-17-19-7-3-1-4-8-19/h1-15H,17H2/b22-15-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.387 kcal/mol

Physical Properties
Molecular Weight: 375.448 g/mol	logS: -6.06049	SlogP: 4.87038	Reactive groups: 0

Topological Properties
Globularity: 0.0614842	Sterimol/B1: 3.42498	Sterimol/B2: 4.16825	Sterimol/B3: 4.29388
Sterimol/B4: 6.43468	Sterimol/L: 18.7403

Surface and Volume Properties
Accessible surface: 638.802	Positive charged surface: 323.667	Negative charged surface: 315.135	Volume: 352.25
Hydrophobic surface: 528.173	Hydrophilic surface: 110.629

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.